1-[(4aR,8aS)-1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one

• ChemBase编号: 736852
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H]2[C@@H](N(C/C=C/c3ccc(N(C)C)cc3)CCC2)CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C/C=C/c1ccc(cc1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H35N3O/c1-28(2)25-14-12-22(13-15-25)10-6-17-29-18-7-11-24-21-30(19-16-26(24)29)27(31)20-23-8-4-3-5-9-23/h3-6,8-10,12-15,24,26H,7,11,16-21H2,1-2H3/b10-6+/t24-,26+/m1/s1
• InChIKey: AVWKSOILWQTAPE-LXBADHMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
• 别名: N,N-dimethyl-4-{(1E)-3-[(4aR*,8aS*)-6-(phenylacetyl)octahydro-1,6-naphthyridin-1(2H)-yl]-1-propen-1-yl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95037836
• LogD (pH = 7.4): 2.6188338
• Log P: 4.171002
• 摩尔折射率: 131.0779 cm^3
• 极化性: 49.842495 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5